2-chloro-6-fluoro-N-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline

C14H15ClFN3O2 — CID 99838002

IUPAC2-chloro-6-fluoro-N-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline
SMILESFc1cccc(Cl)c1NCc1noc(C2CCOCC2)n1
InChIInChI=1S/C14H15ClFN3O2/c15-10-2-1-3-11(16)13(10)17-8-12-18-14(21-19-12)9-4-6-20-7-5-9/h1-3,9,17H,4-8H2
InChIKeyHYSBDVSHKKEXSJ-UHFFFAOYSA-N
MW311.74 g/mol
LogP3.37
Rot. Bonds4

About 2-chloro-6-fluoro-N-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline

2-chloro-6-fluoro-N-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline (PubChem CID 99838002) has the molecular formula C14H15ClFN3O2 and a molecular weight of 311.74 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline
PubChem CID99838002
Molecular FormulaC14H15ClFN3O2
Molecular Weight311.74 g/mol
Exact Mass311.08
IUPAC Name2-chloro-6-fluoro-N-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline
SMILESFc1cccc(Cl)c1NCc1noc(C2CCOCC2)n1
InChIInChI=1S/C14H15ClFN3O2/c15-10-2-1-3-11(16)13(10)17-8-12-18-14(21-19-12)9-4-6-20-7-5-9/h1-3,9,17H,4-8H2
InChIKeyHYSBDVSHKKEXSJ-UHFFFAOYSA-N
XLogP3.37
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline?
The IUPAC name of 2-chloro-6-fluoro-N-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline (CID 99838002) is 2-chloro-6-fluoro-N-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline.
What is the SMILES notation for 2-chloro-6-fluoro-N-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline?
The canonical SMILES for 2-chloro-6-fluoro-N-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline is Fc1cccc(Cl)c1NCc1noc(C2CCOCC2)n1.
What is the InChIKey of 2-chloro-6-fluoro-N-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline?
The InChIKey is HYSBDVSHKKEXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O2/c15-10-2-1-3-11(16)13(10)17-8-12-18-14(21-19-12)9-4-6-20-7-5-9/h1-3,9,17H,4-8H2.
What are the key properties of 2-chloro-6-fluoro-N-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline?
2-chloro-6-fluoro-N-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline has a molecular weight of 311.74 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl]aniline is sourced from PubChem (CID 99838002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).